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	hartrees
Energy at 0K	-380.966258
Energy at 298.15K	-380.971106
HF Energy	-380.966258
Nuclear repulsion energy	188.323474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3356	6.73
2	A₁	1260	1249	145.86
3	A₁	834	827	223.19
4	A₁	630	625	135.60
5	A₁	401	398	1.03
6	A₂	80	79	0.00
7	E	3515	3485	36.34
7	E	3515	3485	36.35
8	E	1602	1589	16.63
8	E	1602	1589	16.63
9	E	1227	1216	324.82
9	E	1227	1216	324.80
10	E	756	750	2.09
10	E	756	750	2.10
11	E	427	423	0.44
11	E	427	423	0.44
12	E	261	259	11.01
12	E	261	259	11.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.491
B2	0.000	0.000	-0.229
F3	0.000	1.349	-0.550
F4	1.169	-0.675	-0.550
F5	-1.169	-0.675	-0.550
H6	0.000	-0.958	1.857
H7	0.829	0.479	1.857
H8	-0.829	0.479	1.857

	N1	B2	F3	F4	F5	H6	H7	H8
N1		1.7202	2.4467	2.4467	2.4467	1.0253	1.0253	1.0253
B2	1.7202		1.3871	1.3871	1.3871	2.2955	2.2955	2.2955
F3	2.4467	1.3871		2.3373	2.3373	3.3341	2.6906	2.6906
F4	2.4467	1.3871	2.3373		2.3373	2.6906	2.6906	3.3341
F5	2.4467	1.3871	2.3373	2.3373		2.6906	3.3341	2.6906
H6	1.0253	2.2955	3.3341	2.6906	2.6906		1.6588	1.6588
H7	1.0253	2.2955	2.6906	2.6906	3.3341	1.6588		1.6588
H8	1.0253	2.2955	2.6906	3.3341	2.6906	1.6588	1.6588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B2	F3	103.373	N1	B2	F4	103.373
N1	B2	F5	103.373	B2	N1	H6	110.913
B2	N1	H7	110.913	B2	N1	H8	110.913
F3	B2	F4	114.819	F3	B2	F5	114.819
F4	B2	F5	114.820	H6	N1	H7	107.992
H6	N1	H8	107.992	H7	N1	H8	107.992

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)

using model chemistry: B97D3/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	0.050
2	B	0.187
3	F	-0.203
4	F	-0.203
5	F	-0.203
6	H	0.124
7	H	0.124
8	H	0.124

	x	y	z	Total
	0.000	0.000	6.066	6.066
CHELPG
AIM
ESP

	x	y	z
x	3.154	0.000	0.000
y	0.000	3.154	-0.001
z	0.000	-0.001	3.379

<r²>	101.945
(<r²>)^1/2	10.097

All results from a given calculation for NH3BF3 (Amminetrifluoroboron)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for NH₃BF₃ (Amminetrifluoroboron)